PM6 GNorm=0.4 Grad 1scf SCFCRT=1E-5 charge=0
handlarbar template for mopac
calculate energy and gradients
{{#each molecule.atoms as |a| ~}}
{{format a.symbol width=3}} {{format a.x}} 1 {{format a.y}} 1 {{format a.z}} 1
{{/each}}